Metadata-Version: 2.1
Name: octavvs
Version: 0.0.16
Summary: Open Chemometrics Toolkit for Analysis and Visualization of Vibrational Spectroscopy data
Home-page: https://github.com/ctroein/octavvs
Author: Syahril Siregar, Carl Troein, Michiel Op De Beeck et al.
Author-email: carl@thep.lu.se
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: sklearn
Requires-Dist: statsmodels
Requires-Dist: pyshortcuts
Requires-Dist: opencv-python
Provides-Extra: noconda
Requires-Dist: pyqt5 ; extra == 'noconda'

# OCTAVVS: Open Chemometrics Toolbox for Analysis and Visualization of Vibrational Spectroscopy data

OCTAVVS is a set of graphical tools for high-throughput preprocessing and
analysis of vibrational spectroscopy data. Currently, the preprocessing is
primarily geared towards images from infrared absorption spectroscopy with
focal plane array detectors.

There are three separate tools in the current version:

**preprocessing** deals with atmospheric correction, resonant Mie scattering
correction, baseline correction and normalization.

**mcr_als** decomposes observed spectra into nonnegative concentrations and
spectra using the MCR-ALS algorithm.

**clustering** performs K-means clustering on the concentrations inferred by
MCR-ALS.

## Installation on Windows/Mac

To install OCTAVVS on Windows or Mac, start by downloading Python 3.7 (or newer) from
[Python.org](https://www.python.org/downloads/). (It is also possible
to use Conda as described for Linux, below.)

When you have installed Python, get a command prompt:

* On Windows: Windows key + "r", type "cmd"
* On Mac: open Terminal

Then tell ``pip`` to download and install octavvs and its requirements:
``pip install -U octavvs[noconda]``

## Installation on Linux (or with Conda on other systems)

Alternatively (and apparently required on at least some Linux distributions because
of issues with PyQt5): Install the Python 3.7 (or newer) version
of [Miniconda](https://docs.conda.io/en/latest/miniconda.html) or
[Anaconda](https://www.anaconda.com/distribution/). In the last installation
step, conda will want to add its path to $PATH in your .bashrc; doing so
could potentially break things (on OpenSUSE it's been known to conflict with
KDE), so you may want to manually control the $PATH instead.

Thus to install the PyQt5 package: ``PATH=~/miniconda3/bin:$PATH conda install pyqt``

Then install Octavvs with pip (without pulling in the incompatible pyqt5 package):
``pip install -U octavvs``

If you accidentally install the pip pyqt5 package, the easiest way to get
rid of it is to ``pip uninstall pyqt5`` and then
``conda install --force-reinstall pyqt``

## Finding and using octavvs

The easiest way to access the Octavvs scripts is through desktop shortcuts
which will be created by running the ``oct_make_icons`` script in the
console.

The location of the octavvs scripts will depend on your operating system and
where you installed Python. The files will be located in the directory
``lib/python3.7/site-packages/octavvs`` but the executable scripts
``oct_preprocessing``, ``oct_mcr_als`` and ``oct_clustering`` will be
located in ``bin`` and should be possible to run straight from the console.


